4-(2,5-dioxopyrrolidin-1-yl)benzoic acid

CAS No.：

Cat. No.: SC251222

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Product Name :4-(2,5-dioxopyrrolidin-1-yl)benzoic acid

Cat. No.: :SC251222

Purity / Specification :—

CAS No. :60693-33-6

MDL No. :—

Molecular Formula :C₁₁H₉NO₄

LogP :1.04

Molecular Weight :219.20

TPSA :74.7

Category :CRO / Contract Research

HSN Code :—

SMILES Code :C1CC(=O)N(C1=O)C2=CC=C(C=C2)C(=O)O

Melting Point :—

InChI Key : :ZFHIOWPHEFPSPA-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 219.2 Da

LogP ≤ 5✓ 1.04

HBD ≤ 5✓ 1

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

78/100

Good drug-like profile

Predicted LogP

1.04log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 74.7Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.